(2S)-1-(4-ethoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C19H20N4O2S — CID 7895331

IUPAC(2S)-1-(4-ethoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCCOc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccncc3)n2C)cc1
InChIInChI=1S/C19H20N4O2S/c1-4-25-16-7-5-14(6-8-16)17(24)13(2)26-19-22-21-18(23(19)3)15-9-11-20-12-10-15/h5-13H,4H2,1-3H3/t13-/m0/s1
InChIKeyRWYLUSNZKKLCNZ-ZDUSSCGKSA-N
MW368.46 g/mol
LogP3.64
Rot. Bonds7

About (2S)-1-(4-ethoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

(2S)-1-(4-ethoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 7895331) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is (2S)-1-(4-ethoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-ethoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID7895331
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name(2S)-1-(4-ethoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCCOc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccncc3)n2C)cc1
InChIInChI=1S/C19H20N4O2S/c1-4-25-16-7-5-14(6-8-16)17(24)13(2)26-19-22-21-18(23(19)3)15-9-11-20-12-10-15/h5-13H,4H2,1-3H3/t13-/m0/s1
InChIKeyRWYLUSNZKKLCNZ-ZDUSSCGKSA-N
XLogP3.64
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S)-1-(4-ethoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7812858
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895146
(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 40591269
(2S)-1-(4-fluorophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7681880
(2S)-N-ethyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41074819
1-(4-chlorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16560493
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide
CID 17423108
(2S)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 40940330
(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 7897629
(2R)-1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8523030
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 4828493
N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2923954

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-ethoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(4-ethoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 7895331) is (2S)-1-(4-ethoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(4-ethoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(4-ethoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is CCOc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccncc3)n2C)cc1.
What is the InChIKey of (2S)-1-(4-ethoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is RWYLUSNZKKLCNZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-4-25-16-7-5-14(6-8-16)17(24)13(2)26-19-22-21-18(23(19)3)15-9-11-20-12-10-15/h5-13H,4H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-1-(4-ethoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
(2S)-1-(4-ethoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 368.46 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-ethoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 7895331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).